1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid

C16H16N2O2 — CID 69232965

IUPAC1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(C)c1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C16H16N2O2/c1-10-13(16(19)20)9-18(3)15(10)12-4-5-14-11(8-12)6-7-17(14)2/h4-9H,1-3H3,(H,19,20)
InChIKeyPIHUYLFLNYULDQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.19
Rot. Bonds2

About 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid

1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid (PubChem CID 69232965) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid
PubChem CID69232965
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(C)c1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C16H16N2O2/c1-10-13(16(19)20)9-18(3)15(10)12-4-5-14-11(8-12)6-7-17(14)2/h4-9H,1-3H3,(H,19,20)
InChIKeyPIHUYLFLNYULDQ-UHFFFAOYSA-N
XLogP3.19
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid (CID 69232965) is 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(C)c1-c1ccc2c(ccn2C)c1.
What is the InChIKey of 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid?
The InChIKey is PIHUYLFLNYULDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-13(16(19)20)9-18(3)15(10)12-4-5-14-11(8-12)6-7-17(14)2/h4-9H,1-3H3,(H,19,20).
What are the key properties of 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid?
1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(1-methylindol-5-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 69232965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).